| 环烷烃及烷烃的折光指数与结构的关系研究 |
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| 作者单位： | 徐州教育学院化学系,徐州,221006;湖州师范学院理学院,湖州,313000 |
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| 摘 要： |
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| 关 键 词： | 定量结构-性质相关性 点价 结构信息自相关拓扑指数 折光指数 环烷烃 烷烃 |
Study on Structure-Refractive Index Relationship of Cycloalkanes and Alkanes |
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| Du Xihua,Gu Juguan. Study on Structure-Refractive Index Relationship of Cycloalkanes and Alkanes[J]. Chinese Journal of Chemical Physics, 2005, 18(2): 211-217. DOI: 10.1088/1674-0068/18/2/211-217 |
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| Authors: | Du Xihua Gu Juguan |
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| Affiliation: | {{each article.affiliations aff i}} {{if aff.addressEn && aff.addressEn != ""}} {{if aff.label && aff.label != "" && article.affiliations.length != 1}}{{@ aff.label}}.{{/if}}{{@ aff.addressEn}}{{/if}} {{/each}} |
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| Abstract: | A new structure information autocorrelation topological index tX is designed and developed based on the vertex degree of molecular topology and autocorrelation function of mathematics. Quantitative structure property the relationships for estimating the refractive index of cycloalkane and alkane are set up based on multiple linear regression. The vertex degree is defined as βi .The structure information autocorrelation topological index tX is set up with the βi. The refractive index （nD）， for the 64 cycloalkanes, are correlated with this topological indices. The index， for the 27 alkanes, are also correlated with this topological indices. The calculated results showed that the calculated refractive index of cycloalkanes and alkanes are in good agreement with the experimental data， with the mean velative deviation 0.25%. With the established model， the refractive index of the other 5 alkanes are predicted. |
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| Keywords: | Quantitative structure-property relationships Vertex degree Structure information autocorrelation topological index， Refractive index， Cycloalkane， Alkane |
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